Chemical Physics

Authors and titles for December 2022

[26] arXiv:2212.04530 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Utilizing Machine Learning to Greatly Expand the Range and Accuracy of Bottom-Up Coarse-Grained Models Through Virtual Particles Show Chinese title

Title: 利用机器学习通过虚拟粒子极大地扩展自下而上粗粒化模型的范围和准确性

Patrick G. Sahrmann, Timothy D. Loose, Aleksander E.P. Durumeric, Gregory A. Voth

Comments: 35 pages, 9 figures

Subjects: Chemical Physics (physics.chem-ph)

[27] arXiv:2212.05363 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Nuclear spin relaxation in cold atom-molecule collisions Show Chinese title

Title: 冷原子分子碰撞中的核自旋弛豫

Rebekah Hermsmeier, Xiaodong Xing, Timur V. Tscherbul

Comments: 41 pages, 12 figures

Journal-ref: J. Phys. Chem. A 127, 4511-4525 (2023)

Subjects: Chemical Physics (physics.chem-ph) ; Atomic Physics (physics.atom-ph) ; Quantum Physics (quant-ph)

[28] arXiv:2212.05517 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: SchNetPack 2.0: A neural network toolbox for atomistic machine learning Show Chinese title

Title: SchNetPack 2.0：原子机器学习的神经网络工具包

Kristof T. Schütt, Stefaan S. P. Hessmann, Niklas W. A. Gebauer, Jonas Lederer, Michael Gastegger

Subjects: Chemical Physics (physics.chem-ph) ; Machine Learning (stat.ML)

[29] arXiv:2212.05587 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Reaction Nanoscopy of Ion Emission from Sub-wavelength Propanediol Droplets Show Chinese title

Title: 离子从亚波长丙二醇液滴中的发射反应显微术

Philipp Rosenberger, Ritika Dagar, Wenbin Zhang, Arijit Majumdar, Marcel Neuhaus, Matthias Ihme, Boris Bergues, Matthias F. Kling

Subjects: Chemical Physics (physics.chem-ph)

[30] arXiv:2212.05593 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Extracting the sample response function from experimental two-dimensional terahertz-infrared-visible spectra Show Chinese title

Title: 从实验二维太赫兹-红外-可见光谱中提取样本响应函数

Pankaj Seliya, Mischa Bonn, Maksim Grechko

Subjects: Chemical Physics (physics.chem-ph)

[31] arXiv:2212.05723 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Dynamics of the spin-boson model: the effect of bath initial conditions Show Chinese title

Title: 自旋-玻色模型的动力学：浴初始条件的影响

Lipeng Chen, Yiying Yan, Maxim F. Gelin, Zhiguo Lü

Comments: 9 pages

Subjects: Chemical Physics (physics.chem-ph)

[32] arXiv:2212.05795 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Charge transport in doped conjugated polymers for organic thermoelectrics Show Chinese title

Title: 掺杂共轭聚合物中的电荷传输用于有机热电材料

Dorothea Scheunemann, Emmy Järsvall, Jian Liu, Davide Beretta, Simone Fabiano, Mario Caironi, Martijn Kemerink, Christian Müller

Journal-ref: Chem. Phys. Rev. 3, 021309 (2022)

Subjects: Chemical Physics (physics.chem-ph) ; Materials Science (cond-mat.mtrl-sci)

[33] arXiv:2212.05950 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Testing Koopmans spectral functionals on the analytically-solvable Hooke's atom Show Chinese title

Title: 对可解析求解的胡克原子测试Koopmans谱泛函

Yannick Schubert, Nicola Marzari, Edward Linscott

Comments: 12 pages, 8 figures, 2 tables

Subjects: Chemical Physics (physics.chem-ph) ; Materials Science (cond-mat.mtrl-sci) ; Computational Physics (physics.comp-ph) ; Quantum Physics (quant-ph)

[34] arXiv:2212.06014 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Reaction profiles for quantum chemistry-computed [3 + 2] cycloaddition reactions Show Chinese title

Title: 量子化学计算的[3 + 2]环加成反应的反应轮廓

Thijs Stuyver, Kjell Jorner, Connor Coley

Comments: 19 pages, 9 figures, journal manuscript

Subjects: Chemical Physics (physics.chem-ph)

[35] arXiv:2212.06189 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Characterization of Excited States in Time-Dependent Density Functional Theory Using Localized Molecular Orbitals Show Chinese title

Title: 基于定域分子轨道的时间依赖密度泛函理论激发态表征

Souloke Sen (1), Bruno Senjean (2), Lucas Visscher (1) ((1) Division of Theoretical Chemistry, Faculty of Sciences, Vrije Universiteit Amsterdam, Amsterdam, The Netherlands, (2) ICGM, Universite de Montpellier, CNRS, ENSCM, Montpellier, France)

Journal-ref: J. Chem. Phys. 158, 054115 (2023)

Subjects: Chemical Physics (physics.chem-ph)

[36] arXiv:2212.06474 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: The density and pressure of helium nano-bubbles encapsulated in silicon Show Chinese title

Title: 氦纳米气泡在硅中的密度和压力

N.C. Pyper, A.J.W. Thom, Colm T. Whelan

Subjects: Chemical Physics (physics.chem-ph)

[37] arXiv:2212.06665 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Adsorption at Nanoconfined Solid-Water Interfaces Show Chinese title

Title: 纳米受限固-水界面的吸附

Anastasia G. Ilgen, Kevin Leung, Louise J. Criscenti, Jeffery A. Greathouse

Comments: Manuscript accepted for publication Annu. Rev. Phys. Chem (2023)

Subjects: Chemical Physics (physics.chem-ph)

[38] arXiv:2212.06973 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: An accurate and efficient Ehrenfest dynamics approach for calculating linear and nonlinear electronic spectra Show Chinese title

Title: 一种用于计算线性和非线性电子光谱的精确且高效的Ehrenfest动力学方法

Austin O. Atsango, Andrés Montoya-Castillo, Thomas E. Markland

Subjects: Chemical Physics (physics.chem-ph)

[39] arXiv:2212.07003 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: A derivation of the conditions under which bosonic operators exactly capture fermionic structure and dynamics Show Chinese title

Title: 玻色子算符在何种条件下精确捕捉费米子结构和动力学的推导

Andrés Montoya-Castillo, Thomas E. Markland

Comments: 9 pages, 2 figures main text + 7 pages appendices and references

Subjects: Chemical Physics (physics.chem-ph) ; Quantum Physics (quant-ph)

[40] arXiv:2212.07301 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Exploring the attosecond laser-driven electron dynamics in the hydrogen molecule with different real-time time-dependent configuration interaction approaches Show Chinese title

Title: 探索不同实时时间依赖配置相互作用方法在氢分子中的阿秒激光驱动电子动力学

Aleksander P. Woźniak, Maciej Lewenstein, Robert Moszyński

Comments: 24 pages in single column, 5 figures

Subjects: Chemical Physics (physics.chem-ph)

[41] arXiv:2212.07305 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Optimized Quantum Drude Oscillators for Atomic and Molecular Response Properties Show Chinese title

Title: 优化的量子德鲁德振子用于原子和分子响应性质

Szabolcs Góger, Almaz Khabibrakhmanov, Ornella Vaccarelli, Dmitry V. Fedorov, Alexandre Tkatchenko

Comments: 6 pages, 3 figures

Subjects: Chemical Physics (physics.chem-ph)

[42] arXiv:2212.07309 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Activating Cavity by Electrons Show Chinese title

Title: 通过电子激活腔体

Lorenz S. Cederbaum, Jacqueline Fedyk

Subjects: Chemical Physics (physics.chem-ph) ; Atomic and Molecular Clusters (physics.atm-clus) ; Atomic Physics (physics.atom-ph)

[43] arXiv:2212.07544 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: A statistical perspective on microsolvation Show Chinese title

Title: 微溶剂化的统计观点

Mohammad Rahbar, Christopher J. Stein

Comments: 49 pages, 6 figures

Subjects: Chemical Physics (physics.chem-ph) ; Statistical Mechanics (cond-mat.stat-mech)

[44] arXiv:2212.07621 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Machine learning-guided computational screening of new bio-orthogonal click reactions Show Chinese title

Title: 基于机器学习的新型生物正交点击反应计算筛选

Thijs Stuyver, Connor Coley

Comments: 53 pages, 11 figures, journal manuscript

Subjects: Chemical Physics (physics.chem-ph)

[45] arXiv:2212.07851 (cross-list from physics.chem-ph) [cn-pdf, pdf, html, other]

Title: Tutorial on the chemical potential of ions in water and porous materials: transport, isotherms, and electrical double layer theory Show Chinese title

Title: 离子在水和多孔材料中的化学势教程：传输、等温线和双电层理论

P.M. Biesheuvel

Subjects: Chemical Physics (physics.chem-ph)

[46] arXiv:2212.07928 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Accelerated coupled cluster calculations with Procrustes orbital interpolation Show Chinese title

Title: 通过普罗克鲁斯特斯轨道插值的加速耦合簇计算

Simon Elias Schrader, Simen Kvaal

Comments: 12 pages, 7 figures

Subjects: Chemical Physics (physics.chem-ph)

[47] arXiv:2212.07959 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Scalable Bayesian Uncertainty Quantification for Neural Network Potentials: Promise and Pitfalls Show Chinese title

Title: 可扩展的神经网络势的贝叶斯不确定性量化：前景与陷阱

Stephan Thaler, Gregor Doehner, Julija Zavadlav

Comments: This is a post-peer-review, pre-copyedit version of an article published in the Journal of Chemical Theory and Computation

Journal-ref: J. Chem. Theory Comput. 19, 14, 4520-4532 (2023)

Subjects: Chemical Physics (physics.chem-ph) ; Machine Learning (cs.LG) ; Computational Physics (physics.comp-ph)

[48] arXiv:2212.08271 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Embedding vertex corrections in GW self-energy: theory, implementation, and outlook Show Chinese title

Title: 在GW自能中的顶点修正：理论、实现与展望

Guorong Weng, Rushil Mallarapu, Vojtech Vlcek

Subjects: Chemical Physics (physics.chem-ph)

[49] arXiv:2212.08429 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Mechanism of delocalisation-enhanced exciton transport in disordered organic semiconductors Show Chinese title

Title: 无序有机半导体中离域增强的激子输运机制

Daniel Balzer, Ivan Kassal

Journal-ref: J. Phys. Chem. Lett. 2023, 14, 8, 2155-2162

Subjects: Chemical Physics (physics.chem-ph)

[50] arXiv:2212.08690 (cross-list from physics.chem-ph) [cn-pdf, pdf, other]

Title: Topological data analysis of vortices in the magnetically-induced current density in LiH molecule Show Chinese title

Title: 磁化电流密度中LiH分子涡旋的拓扑数据分析

Małgorzata Olejniczak, Julien Tierny

Journal-ref: Phys. Chem. Chem. Phys., 2023,25, 5942-5947

Subjects: Chemical Physics (physics.chem-ph) ; Computational Geometry (cs.CG) ; Graphics (cs.GR)